GENERAL INFO

Title: 000231705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -681.356664135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9404 -5.0512 0.5678 5.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8548 -93.1067 -97.8829 -5.5233 -0.4994 3.2612

JOB |

Energies

Energy Value Units
SCF Done: -681.356653028 Eh
Zero-point correction 0.198401 Eh
Thermal correction to Energy 0.210843 Eh
Thermal correction to Enthalpy 0.211787 Eh
Thermal correction to Gibbs Free Energy 0.159424 Eh
Sum of electronic and zero-point Energies -681.158252 Eh
Sum of electronic and thermal Energies -681.145810 Eh
Sum of electronic and thermal Enthalpies -681.144866 Eh
Sum of electronic and thermal Free Energies -681.197229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 -5.0052 0.7421 5.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9352 -93.4869 -98.1255 -4.7866 -0.5425 3.1896

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